* To help us fund GROMACS development, we humbly ask that you cite
* the research papers on the package. Check out http://www.gromacs.org.
*/
-#ifdef HAVE_CONFIG_H
-#include <config.h>
-#endif
+#include "gmxpre.h"
+
+#include <assert.h>
+#include <stdlib.h>
#include "gromacs/commandline/pargs.h"
-#include "typedefs.h"
+#include "gromacs/legacyheaders/typedefs.h"
#include "gromacs/utility/smalloc.h"
-#include "vec.h"
+#include "gromacs/math/vec.h"
#include "gromacs/fileio/tpxio.h"
#include "gromacs/fileio/trxio.h"
-#include "xvgr.h"
-#include "rmpbc.h"
-#include "pbc.h"
-#include "physics.h"
-#include "index.h"
+#include "gromacs/fileio/xvgr.h"
+#include "gromacs/pbcutil/rmpbc.h"
+#include "gromacs/pbcutil/pbc.h"
+#include "gromacs/math/units.h"
+#include "gromacs/topology/index.h"
#include "gromacs/statistics/statistics.h"
#include "gmx_ana.h"
-#include "macros.h"
+#include "gromacs/legacyheaders/macros.h"
-#include "gromacs/legacyheaders/gmx_fatal.h"
+#include "gromacs/utility/fatalerror.h"
#define SQR(x) (pow(x, 2.0))
#define EPSI0 (EPSILON0*E_CHARGE*E_CHARGE*AVOGADRO/(KILO*NANO)) /* EPSILON0 in SI units */
xshfr[i] = 0.0;
}
}
-
+ assert(time != NULL);
if (nfr == 0)